MMsINC Database Search


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MMsINC code: MMs00486539

Type: Neutral
Formula: C₁₄H₁₂INO

SMILES:

Ic1ccccc1C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C14H12INO/c1-10-5-4-6-11(9-10)16-14(17)12-7-2-3-8-13(12)15/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2975 kcal/mol

Physical Properties
Molecular Weight: 337.16 g/mol	logS: -4.82031	SlogP: 3.85192	Reactive groups: 0

Topological Properties
Globularity: 0.0234784	Sterimol/B1: 2.64735	Sterimol/B2: 2.9882	Sterimol/B3: 3.15114
Sterimol/B4: 6.67517	Sterimol/L: 14.6585

Surface and Volume Properties
Accessible surface: 470.474	Positive charged surface: 224.743	Negative charged surface: 245.73	Volume: 247.875
Hydrophobic surface: 446.996	Hydrophilic surface: 23.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.